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Liquid-liquid phase transition in deeply supercooled Stillinger-Weber silicon
Yagyik Goswami1, Srikanth Sastry1
1Theoretical Sciences Unit and School of Advanced Materials, Jawaharlal Nehru Centre for Advanced Scientific Research, Rachenahalli Lake Road, Bengaluru 560064, India.
PNAS Nexus
|January 30, 2023
Summary
Researchers confirm a liquid-liquid phase transition in silicon. This finding resolves a long-standing debate about silicon
Area of Science:
- Condensed Matter Physics
- Materials Science
- Computational Chemistry
Background:
- Network-forming liquids, like water and silica, exhibit complex phase behavior.
- The liquid-liquid phase transition (LLPT) in these materials occurs under deeply supercooled conditions, posing experimental and simulation challenges.
- Previous studies on silicon models have not conclusively demonstrated an LLPT, unlike some models of water.
Purpose of the Study:
- To investigate the existence of a liquid-liquid phase transition in silicon using advanced computational methods.
- To resolve the ongoing scientific debate regarding the presence of a second liquid state in supercooled silicon.
- To characterize the nature of the phase transition and its critical point in silicon.
Main Methods:
- Employed free-energy calculations for silicon modeled with the Stillinger-Weber potential.
- Utilized state-of-the-art constrained simulation protocols.
- Performed numerous checks for thermodynamic consistency to validate results.
Main Results:
- Identified two distinct metastable liquid states in supercooled silicon.
- Confirmed the existence of a liquid-liquid phase transition in the studied silicon model.
- Provided evidence for a critical point associated with this transition.
Conclusions:
- The study resolves the long-standing debate on the existence of a liquid-liquid transition in supercooled liquid silicon.
- The findings support the presence of complex liquid behavior in silicon, analogous to other network-forming liquids.
- This work opens new avenues for understanding the fundamental properties of silicon under extreme conditions.
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